REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2h6u_1_F DATA FIRST_RESID 6 DATA SEQUENCE LSPLSTHVLN IAQGVPGANM TIVLHRLDPV SSAWNILTTG ITNDDGRCPG DATA SEQUENCE LITKENFIAG VYKMRFETGK YWDALGETCF YPYVEIVFTI TNTSQHYHVP DATA SEQUENCE LLLSRFSYST YRGS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.886 176.870 0.026 0.000 1.165 6 L CA 0.000 54.849 54.840 0.014 0.000 0.813 6 L CB 0.000 42.064 42.059 0.008 0.000 0.961 7 S N 2.330 118.038 115.700 0.013 0.000 2.560 7 S HA 0.219 4.689 4.470 -0.000 0.000 0.284 7 S C -1.378 173.205 174.600 -0.030 0.000 1.327 7 S CA -0.657 57.518 58.200 -0.042 0.000 1.055 7 S CB 0.755 63.908 63.200 -0.077 0.000 0.868 7 S HN 0.526 nan 8.310 nan 0.000 0.506 8 P HA 0.097 nan 4.420 nan 0.000 0.237 8 P C -0.131 176.767 177.300 -0.670 0.000 1.178 8 P CA 0.283 63.230 63.100 -0.254 0.000 0.766 8 P CB -0.021 31.476 31.700 -0.337 0.000 0.876 9 L N 0.329 121.180 121.223 -0.619 0.000 2.349 9 L HA 0.502 4.842 4.340 -0.000 0.000 0.278 9 L C -0.295 176.413 176.870 -0.271 0.000 0.996 9 L CA -0.605 53.914 54.840 -0.534 0.000 0.825 9 L CB 1.829 43.568 42.059 -0.534 0.000 1.243 9 L HN -0.159 nan 8.230 nan 0.000 0.412 10 S N 2.338 117.925 115.700 -0.189 0.000 2.634 10 S HA 0.905 5.375 4.470 -0.000 0.000 0.296 10 S C -0.423 174.131 174.600 -0.077 0.000 1.104 10 S CA -0.555 57.665 58.200 0.033 0.000 0.920 10 S CB 2.016 65.431 63.200 0.358 0.000 1.111 10 S HN 0.735 nan 8.310 nan 0.000 0.493 11 T N -0.462 114.067 114.554 -0.042 0.000 2.812 11 T HA 0.572 4.922 4.350 -0.000 0.000 0.294 11 T C -2.082 172.656 174.700 0.063 0.000 1.159 11 T CA -0.511 61.503 62.100 -0.144 0.000 1.008 11 T CB 1.449 70.330 68.868 0.022 0.000 1.289 11 T HN 0.891 nan 8.240 nan 0.000 0.514 12 H N 0.647 119.655 119.070 -0.103 0.000 3.154 12 H HA 0.529 5.085 4.556 -0.000 0.000 0.330 12 H C -1.900 173.392 175.328 -0.060 0.000 1.033 12 H CA -0.642 55.412 56.048 0.010 0.000 1.393 12 H CB 1.193 31.047 29.762 0.152 0.000 1.951 12 H HN 0.407 nan 8.280 nan 0.000 0.466 13 V N 6.963 126.869 119.914 -0.014 0.000 2.394 13 V HA 0.315 4.435 4.120 -0.000 0.000 0.282 13 V C -0.085 175.833 176.094 -0.294 0.000 1.031 13 V CA -0.527 61.644 62.300 -0.215 0.000 0.881 13 V CB 1.317 33.028 31.823 -0.187 0.000 0.982 13 V HN 0.478 nan 8.190 nan 0.000 0.451 14 L N 4.320 125.351 121.223 -0.319 0.000 2.333 14 L HA 0.519 4.859 4.340 -0.000 0.000 0.280 14 L C 0.273 177.069 176.870 -0.123 0.000 1.004 14 L CA -0.415 54.290 54.840 -0.226 0.000 0.820 14 L CB 1.621 43.544 42.059 -0.226 0.000 1.247 14 L HN 0.516 nan 8.230 nan 0.000 0.416 15 N N 4.225 122.891 118.700 -0.057 0.000 2.448 15 N HA 0.121 4.861 4.740 -0.000 0.000 0.250 15 N C 0.742 176.322 175.510 0.116 0.000 1.136 15 N CA -0.174 52.910 53.050 0.056 0.000 0.953 15 N CB 0.811 39.347 38.487 0.082 0.000 1.251 15 N HN 0.731 nan 8.380 nan 0.000 0.502 16 I N 0.660 121.311 120.570 0.134 0.000 3.564 16 I HA 0.148 4.318 4.170 -0.000 0.000 0.294 16 I C 1.393 177.598 176.117 0.146 0.000 1.289 16 I CA 0.187 61.555 61.300 0.113 0.000 1.325 16 I CB 0.114 38.166 38.000 0.086 0.000 1.039 16 I HN 0.261 nan 8.210 nan 0.000 0.474 17 A N 1.190 124.145 122.820 0.225 0.000 2.016 17 A HA 0.004 4.323 4.320 -0.000 0.000 0.217 17 A C 2.195 179.892 177.584 0.189 0.000 1.162 17 A CA 1.003 53.172 52.037 0.219 0.000 0.662 17 A CB -0.215 18.968 19.000 0.305 0.000 0.812 17 A HN 0.641 nan 8.150 nan 0.000 0.450 18 Q N -2.074 117.844 119.800 0.197 0.000 2.245 18 Q HA 0.288 4.628 4.340 -0.000 0.000 0.236 18 Q C 0.794 176.855 176.000 0.102 0.000 0.842 18 Q CA 0.262 56.154 55.803 0.149 0.000 0.945 18 Q CB 0.738 29.576 28.738 0.165 0.000 1.122 18 Q HN 0.779 nan 8.270 nan 0.000 0.506 19 G N 1.952 110.809 108.800 0.095 0.000 2.221 19 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.265 19 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.265 19 G C 0.088 175.024 174.900 0.060 0.000 1.041 19 G CA 0.512 45.653 45.100 0.068 0.000 0.807 19 G HN 0.381 nan 8.290 nan 0.000 0.502 20 V N -4.229 115.722 119.914 0.062 0.000 3.102 20 V HA 0.948 5.068 4.120 -0.000 0.000 0.312 20 V C -2.444 173.676 176.094 0.043 0.000 1.135 20 V CA -2.992 59.342 62.300 0.056 0.000 1.022 20 V CB 2.136 33.994 31.823 0.058 0.000 1.056 20 V HN 0.028 nan 8.190 nan 0.000 0.436 21 P HA 0.267 nan 4.420 nan 0.000 0.269 21 P C 0.294 177.607 177.300 0.022 0.000 1.209 21 P CA 0.484 63.613 63.100 0.048 0.000 0.776 21 P CB 0.436 32.199 31.700 0.104 0.000 0.876 22 G N 2.111 110.874 108.800 -0.061 0.000 2.741 22 G HA2 0.420 4.380 3.960 -0.000 0.000 0.301 22 G HA3 0.420 4.380 3.960 -0.000 0.000 0.301 22 G C 0.146 175.034 174.900 -0.021 0.000 0.834 22 G CA -0.130 44.873 45.100 -0.162 0.000 1.683 22 G HN 0.639 nan 8.290 nan 0.000 0.506 23 A N 2.792 125.687 122.820 0.125 0.000 2.340 23 A HA 0.560 4.880 4.320 -0.000 0.000 0.268 23 A C 1.041 178.715 177.584 0.150 0.000 1.100 23 A CA -0.310 51.791 52.037 0.105 0.000 0.803 23 A CB 0.055 19.101 19.000 0.075 0.000 1.043 23 A HN 0.917 nan 8.150 nan 0.000 0.488 24 N N -1.154 117.598 118.700 0.087 0.000 2.776 24 N HA -0.151 4.588 4.740 -0.000 0.000 0.249 24 N C -0.333 175.248 175.510 0.119 0.000 1.111 24 N CA 0.828 53.925 53.050 0.078 0.000 0.711 24 N CB -1.151 37.367 38.487 0.052 0.000 1.065 24 N HN 0.803 nan 8.380 nan 0.000 0.556 25 M N 1.367 121.026 119.600 0.099 0.000 2.157 25 M HA 0.191 4.671 4.480 -0.000 0.000 0.354 25 M C -0.103 176.217 176.300 0.033 0.000 1.170 25 M CA -0.086 55.262 55.300 0.081 0.000 1.060 25 M CB 0.824 33.395 32.600 -0.049 0.000 1.615 25 M HN -0.040 nan 8.290 nan 0.000 0.460 26 T N 6.288 120.860 114.554 0.029 0.000 2.901 26 T HA 0.427 4.777 4.350 -0.000 0.000 0.301 26 T C -0.193 174.465 174.700 -0.069 0.000 1.012 26 T CA 0.144 62.232 62.100 -0.019 0.000 1.135 26 T CB 0.119 68.977 68.868 -0.017 0.000 0.936 26 T HN 0.551 nan 8.240 nan 0.000 0.539 27 I N 2.640 123.127 120.570 -0.137 0.000 2.582 27 I HA 0.466 4.636 4.170 -0.000 0.000 0.292 27 I C -0.850 175.123 176.117 -0.240 0.000 1.066 27 I CA -1.079 60.055 61.300 -0.276 0.000 1.053 27 I CB 2.288 40.081 38.000 -0.343 0.000 1.241 27 I HN 0.266 nan 8.210 nan 0.000 0.421 28 V N 6.159 125.910 119.914 -0.272 0.000 2.531 28 V HA 0.434 4.554 4.120 -0.000 0.000 0.301 28 V C -0.628 175.267 176.094 -0.333 0.000 1.034 28 V CA -0.663 61.467 62.300 -0.283 0.000 0.865 28 V CB 2.162 33.836 31.823 -0.249 0.000 0.995 28 V HN 0.427 nan 8.190 nan 0.000 0.424 29 L N 5.073 126.082 121.223 -0.357 0.000 2.317 29 L HA 0.785 5.125 4.340 -0.000 0.000 0.281 29 L C -0.685 175.978 176.870 -0.345 0.000 1.024 29 L CA 0.306 55.019 54.840 -0.211 0.000 0.810 29 L CB 1.257 43.270 42.059 -0.075 0.000 1.240 29 L HN 0.763 nan 8.230 nan 0.000 0.427 30 H N 2.946 121.998 119.070 -0.030 0.000 2.865 30 H HA 0.695 5.251 4.556 -0.000 0.000 0.372 30 H C -0.975 174.396 175.328 0.071 0.000 1.173 30 H CA -0.856 55.203 56.048 0.019 0.000 1.147 30 H CB 1.492 31.219 29.762 -0.058 0.000 1.805 30 H HN 0.530 nan 8.280 nan 0.000 0.553 31 R N 1.481 122.081 120.500 0.167 0.000 2.599 31 R HA 0.376 4.716 4.340 -0.000 0.000 0.295 31 R C -1.127 175.169 176.300 -0.006 0.000 0.963 31 R CA -1.192 54.815 56.100 -0.156 0.000 0.883 31 R CB 1.562 31.541 30.300 -0.536 0.000 1.171 31 R HN 0.528 nan 8.270 nan 0.000 0.450 32 L N 2.997 124.084 121.223 -0.227 0.000 2.453 32 L HA 0.097 4.437 4.340 -0.000 0.000 0.272 32 L C -0.357 176.256 176.870 -0.428 0.000 1.182 32 L CA 0.500 54.946 54.840 -0.657 0.000 0.858 32 L CB 0.655 42.251 42.059 -0.772 0.000 1.120 32 L HN 0.598 nan 8.230 nan 0.000 0.474 33 D N 6.078 126.222 120.400 -0.426 0.000 2.417 33 D HA 0.138 4.778 4.640 -0.000 0.000 0.250 33 D C -1.568 174.579 176.300 -0.254 0.000 1.166 33 D CA -1.013 52.824 54.000 -0.272 0.000 0.881 33 D CB 1.113 41.777 40.800 -0.227 0.000 1.164 33 D HN 0.437 nan 8.370 nan 0.000 0.467 34 P HA -0.138 nan 4.420 nan 0.000 0.222 34 P C 0.898 178.116 177.300 -0.138 0.000 1.147 34 P CA 0.706 63.712 63.100 -0.158 0.000 0.790 34 P CB 0.299 31.927 31.700 -0.120 0.000 0.780 35 V N -0.927 118.909 119.914 -0.131 0.000 2.788 35 V HA 0.039 4.159 4.120 -0.000 0.000 0.241 35 V C 1.663 177.683 176.094 -0.123 0.000 1.083 35 V CA 1.134 63.368 62.300 -0.109 0.000 1.103 35 V CB -0.631 31.141 31.823 -0.084 0.000 0.800 35 V HN 0.224 nan 8.190 nan 0.000 0.476 36 S N 0.557 116.169 115.700 -0.146 0.000 2.758 36 S HA 0.303 4.773 4.470 -0.000 0.000 0.292 36 S C 0.833 175.296 174.600 -0.228 0.000 1.131 36 S CA 0.274 58.382 58.200 -0.153 0.000 0.997 36 S CB 1.513 64.637 63.200 -0.127 0.000 1.111 36 S HN 0.434 nan 8.310 nan 0.000 0.552 37 S N -0.505 115.065 115.700 -0.217 0.000 2.634 37 S HA 0.513 4.983 4.470 -0.000 0.000 0.221 37 S C 0.614 174.966 174.600 -0.413 0.000 0.952 37 S CA -0.245 57.777 58.200 -0.297 0.000 0.930 37 S CB -0.715 62.383 63.200 -0.170 0.000 0.780 37 S HN 1.053 nan 8.310 nan 0.000 0.498 38 A N 0.916 123.526 122.820 -0.350 0.000 2.257 38 A HA 0.697 5.017 4.320 -0.000 0.000 0.289 38 A C -0.816 176.485 177.584 -0.472 0.000 1.095 38 A CA -0.861 51.003 52.037 -0.288 0.000 0.836 38 A CB 0.324 19.260 19.000 -0.106 0.000 1.111 38 A HN 0.600 nan 8.150 nan 0.000 0.497 39 W N 0.218 121.480 121.300 -0.063 0.000 2.606 39 W HA 0.429 5.089 4.660 -0.000 0.000 0.332 39 W C -0.265 176.247 176.519 -0.011 0.000 1.052 39 W CA -0.508 56.806 57.345 -0.053 0.000 1.223 39 W CB 1.265 30.680 29.460 -0.075 0.000 1.383 39 W HN 0.536 nan 8.180 nan 0.000 0.524 40 N N 3.242 122.070 118.700 0.214 0.000 2.426 40 N HA 0.337 5.077 4.740 -0.000 0.000 0.257 40 N C -0.599 175.007 175.510 0.159 0.000 1.002 40 N CA -0.411 52.717 53.050 0.129 0.000 0.942 40 N CB 1.298 39.807 38.487 0.036 0.000 1.112 40 N HN 0.280 nan 8.380 nan 0.000 0.499 41 I N 2.887 123.518 120.570 0.102 0.000 2.533 41 I HA -0.081 4.089 4.170 -0.000 0.000 0.284 41 I C 1.056 177.138 176.117 -0.058 0.000 1.109 41 I CA -0.189 61.084 61.300 -0.044 0.000 1.412 41 I CB 0.739 38.693 38.000 -0.076 0.000 1.396 41 I HN 0.332 nan 8.210 nan 0.000 0.543 42 L N 5.036 126.202 121.223 -0.096 0.000 2.349 42 L HA 0.246 4.586 4.340 -0.000 0.000 0.200 42 L C 0.619 177.453 176.870 -0.060 0.000 1.064 42 L CA 1.262 56.082 54.840 -0.033 0.000 0.821 42 L CB -0.074 42.010 42.059 0.042 0.000 1.027 42 L HN 0.583 nan 8.230 nan 0.000 0.476 43 T N -0.972 113.513 114.554 -0.115 0.000 2.942 43 T HA 0.521 4.871 4.350 -0.000 0.000 0.327 43 T C -0.618 173.990 174.700 -0.153 0.000 1.360 43 T CA -0.699 61.338 62.100 -0.105 0.000 1.055 43 T CB 2.217 71.038 68.868 -0.079 0.000 1.261 43 T HN 0.114 nan 8.240 nan 0.000 0.485 44 T N -0.516 113.964 114.554 -0.123 0.000 2.863 44 T HA 0.889 5.239 4.350 -0.000 0.000 0.285 44 T C 0.036 174.679 174.700 -0.095 0.000 1.009 44 T CA -0.661 61.363 62.100 -0.127 0.000 0.989 44 T CB 1.939 70.740 68.868 -0.113 0.000 1.004 44 T HN 0.959 nan 8.240 nan 0.000 0.455 45 G N 1.194 109.935 108.800 -0.098 0.000 2.727 45 G HA2 0.721 4.681 3.960 -0.000 0.000 0.289 45 G HA3 0.721 4.681 3.960 -0.000 0.000 0.289 45 G C -1.647 173.218 174.900 -0.059 0.000 1.418 45 G CA -1.104 43.954 45.100 -0.071 0.000 0.818 45 G HN 0.912 nan 8.290 nan 0.000 0.486 46 I N 1.267 121.815 120.570 -0.036 0.000 2.499 46 I HA 0.279 4.449 4.170 -0.000 0.000 0.288 46 I C 0.502 176.616 176.117 -0.004 0.000 1.048 46 I CA -0.846 60.444 61.300 -0.016 0.000 1.062 46 I CB 2.326 40.322 38.000 -0.006 0.000 1.238 46 I HN 0.658 nan 8.210 nan 0.000 0.426 47 T N 1.744 116.304 114.554 0.009 0.000 2.940 47 T HA 0.128 4.478 4.350 -0.000 0.000 0.309 47 T C 0.205 174.921 174.700 0.027 0.000 1.056 47 T CA -0.671 61.443 62.100 0.023 0.000 1.137 47 T CB 0.341 69.231 68.868 0.036 0.000 0.976 47 T HN 0.671 nan 8.240 nan 0.000 0.547 48 N N 1.750 120.465 118.700 0.025 0.000 2.322 48 N HA 0.147 4.886 4.740 -0.000 0.000 0.270 48 N C 0.538 176.068 175.510 0.033 0.000 1.286 48 N CA -0.718 52.346 53.050 0.022 0.000 0.948 48 N CB -0.009 38.485 38.487 0.012 0.000 1.164 48 N HN 0.526 nan 8.380 nan 0.000 0.551 49 D N -1.542 118.874 120.400 0.027 0.000 2.265 49 D HA -0.161 4.479 4.640 -0.000 0.000 0.208 49 D C 0.224 176.551 176.300 0.045 0.000 0.977 49 D CA 1.296 55.315 54.000 0.033 0.000 0.871 49 D CB -0.190 40.623 40.800 0.023 0.000 0.925 49 D HN 0.646 nan 8.370 nan 0.000 0.485 50 D N -1.175 119.251 120.400 0.043 0.000 2.340 50 D HA 0.136 4.776 4.640 -0.000 0.000 0.217 50 D C 1.250 177.625 176.300 0.125 0.000 1.081 50 D CA 0.572 54.608 54.000 0.060 0.000 0.842 50 D CB 0.062 40.866 40.800 0.007 0.000 0.934 50 D HN 0.160 nan 8.370 nan 0.000 0.511 51 G N 0.917 109.786 108.800 0.115 0.000 2.148 51 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.254 51 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.254 51 G C 0.478 175.492 174.900 0.190 0.000 0.981 51 G CA 0.282 45.476 45.100 0.157 0.000 0.670 51 G HN 0.390 nan 8.290 nan 0.000 0.528 52 R N -1.443 119.116 120.500 0.099 0.000 2.782 52 R HA 0.735 5.075 4.340 -0.000 0.000 0.258 52 R C -0.493 175.830 176.300 0.038 0.000 1.055 52 R CA -0.161 55.978 56.100 0.064 0.000 1.065 52 R CB 1.751 32.044 30.300 -0.011 0.000 1.172 52 R HN 0.400 nan 8.270 nan 0.000 0.510 53 C N 2.634 121.949 119.300 0.026 0.000 3.362 53 C HA 0.384 4.844 4.460 -0.000 0.000 0.276 53 C C -2.571 172.414 174.990 -0.008 0.000 1.102 53 C CA -1.883 57.135 59.018 0.001 0.000 1.361 53 C CB -0.117 27.614 27.740 -0.015 0.000 1.822 53 C HN 0.584 nan 8.230 nan 0.000 0.538 54 P HA 0.354 nan 4.420 nan 0.000 0.269 54 P C 0.759 178.048 177.300 -0.019 0.000 1.215 54 P CA 1.491 64.586 63.100 -0.008 0.000 0.780 54 P CB 0.459 32.153 31.700 -0.009 0.000 0.898 55 G N 1.036 109.824 108.800 -0.020 0.000 2.225 55 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.264 55 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.264 55 G C 0.613 175.489 174.900 -0.040 0.000 1.060 55 G CA 0.142 45.226 45.100 -0.027 0.000 0.833 55 G HN 0.478 nan 8.290 nan 0.000 0.498 56 L N -1.270 119.919 121.223 -0.056 0.000 2.027 56 L HA 0.388 4.728 4.340 -0.000 0.000 0.206 56 L C 1.654 178.487 176.870 -0.063 0.000 1.074 56 L CA 1.434 56.232 54.840 -0.070 0.000 0.745 56 L CB 0.038 42.041 42.059 -0.092 0.000 0.898 56 L HN 0.556 nan 8.230 nan 0.000 0.433 57 I N -2.075 118.445 120.570 -0.082 0.000 3.102 57 I HA 0.208 4.378 4.170 -0.000 0.000 0.310 57 I C -0.575 175.516 176.117 -0.045 0.000 1.246 57 I CA -0.644 60.624 61.300 -0.052 0.000 0.979 57 I CB 2.572 40.530 38.000 -0.071 0.000 1.267 57 I HN -0.063 nan 8.210 nan 0.000 0.451 58 T N 0.500 115.064 114.554 0.016 0.000 2.945 58 T HA 0.352 4.702 4.350 -0.000 0.000 0.286 58 T C 0.640 175.393 174.700 0.088 0.000 1.025 58 T CA -0.604 61.517 62.100 0.035 0.000 1.039 58 T CB 1.905 70.800 68.868 0.045 0.000 1.068 58 T HN 0.585 nan 8.240 nan 0.000 0.497 59 K N 0.844 121.299 120.400 0.092 0.000 2.103 59 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 59 K C 1.935 178.638 176.600 0.171 0.000 1.048 59 K CA 1.772 58.153 56.287 0.157 0.000 0.930 59 K CB -0.535 32.037 32.500 0.119 0.000 0.716 59 K HN 0.820 nan 8.250 nan 0.000 0.444 60 E N -0.313 119.957 120.200 0.117 0.000 2.072 60 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 60 E C 1.477 178.146 176.600 0.115 0.000 0.985 60 E CA 1.052 57.510 56.400 0.097 0.000 0.801 60 E CB -0.123 29.616 29.700 0.066 0.000 0.750 60 E HN 0.316 nan 8.360 nan 0.000 0.452 61 N N 0.210 118.993 118.700 0.139 0.000 2.463 61 N HA -0.054 4.686 4.740 -0.000 0.000 0.181 61 N C -0.075 175.599 175.510 0.274 0.000 1.078 61 N CA 0.239 53.387 53.050 0.163 0.000 0.902 61 N CB 0.091 38.662 38.487 0.140 0.000 0.970 61 N HN 0.028 nan 8.380 nan 0.000 0.451 62 F N 3.286 123.287 119.950 0.086 0.000 2.652 62 F HA 0.259 4.786 4.527 -0.000 0.000 0.352 62 F C 0.518 176.382 175.800 0.107 0.000 1.259 62 F CA -1.406 56.645 58.000 0.085 0.000 1.249 62 F CB -0.908 38.098 39.000 0.010 0.000 1.628 62 F HN -0.112 nan 8.300 nan 0.000 0.654 63 I N 0.882 121.477 120.570 0.042 0.000 2.783 63 I HA 0.753 4.923 4.170 -0.000 0.000 0.312 63 I C 0.389 176.432 176.117 -0.123 0.000 0.988 63 I CA -1.352 59.911 61.300 -0.063 0.000 1.182 63 I CB 0.978 38.977 38.000 -0.001 0.000 1.368 63 I HN 0.314 nan 8.210 nan 0.000 0.511 64 A N 2.651 125.395 122.820 -0.126 0.000 2.565 64 A HA 0.556 4.876 4.320 -0.000 0.000 0.237 64 A C 0.536 178.090 177.584 -0.051 0.000 1.053 64 A CA 0.850 52.828 52.037 -0.098 0.000 0.755 64 A CB -1.054 17.904 19.000 -0.071 0.000 0.980 64 A HN 1.479 nan 8.150 nan 0.000 0.506 65 G N -0.266 108.526 108.800 -0.014 0.000 2.327 65 G HA2 0.444 4.404 3.960 -0.000 0.000 0.291 65 G HA3 0.444 4.404 3.960 -0.000 0.000 0.291 65 G C -1.340 173.525 174.900 -0.059 0.000 1.290 65 G CA -0.178 44.865 45.100 -0.095 0.000 0.857 65 G HN 1.181 nan 8.290 nan 0.000 0.520 66 V N 0.812 120.620 119.914 -0.177 0.000 2.407 66 V HA 0.623 4.743 4.120 -0.000 0.000 0.278 66 V C -0.679 175.280 176.094 -0.225 0.000 1.037 66 V CA -0.251 61.984 62.300 -0.108 0.000 0.900 66 V CB 0.652 32.427 31.823 -0.080 0.000 0.983 66 V HN 0.578 nan 8.190 nan 0.000 0.459 67 Y N 3.099 123.202 120.300 -0.328 0.000 2.549 67 Y HA 0.651 5.201 4.550 -0.000 0.000 0.339 67 Y C 0.164 175.770 175.900 -0.490 0.000 1.053 67 Y CA -0.878 56.971 58.100 -0.420 0.000 1.105 67 Y CB 2.022 40.028 38.460 -0.756 0.000 1.258 67 Y HN 0.450 nan 8.280 nan 0.000 0.478 68 K N 2.557 122.883 120.400 -0.123 0.000 2.565 68 K HA 0.500 4.819 4.320 -0.000 0.000 0.249 68 K C -1.862 174.742 176.600 0.007 0.000 0.958 68 K CA -0.487 55.690 56.287 -0.182 0.000 0.806 68 K CB 1.197 33.290 32.500 -0.678 0.000 1.194 68 K HN 0.766 nan 8.250 nan 0.000 0.434 69 M N 4.085 123.745 119.600 0.100 0.000 2.167 69 M HA 0.353 4.833 4.480 -0.000 0.000 0.333 69 M C -0.529 175.683 176.300 -0.147 0.000 1.030 69 M CA -0.738 54.549 55.300 -0.023 0.000 0.963 69 M CB 1.651 34.260 32.600 0.016 0.000 1.589 69 M HN 0.493 nan 8.290 nan 0.000 0.431 70 R N 3.289 123.654 120.500 -0.226 0.000 2.294 70 R HA 0.545 4.885 4.340 -0.000 0.000 0.319 70 R C -1.789 174.304 176.300 -0.345 0.000 0.984 70 R CA -0.267 55.736 56.100 -0.162 0.000 0.861 70 R CB 0.904 31.146 30.300 -0.096 0.000 1.104 70 R HN 0.483 nan 8.270 nan 0.000 0.451 71 F N 2.621 122.545 119.950 -0.043 0.000 2.427 71 F HA 0.260 4.787 4.527 -0.000 0.000 0.346 71 F C 0.482 176.274 175.800 -0.014 0.000 1.120 71 F CA -0.711 57.249 58.000 -0.068 0.000 1.033 71 F CB 1.781 40.697 39.000 -0.139 0.000 1.126 71 F HN 0.351 nan 8.300 nan 0.000 0.462 72 E N 2.405 122.687 120.200 0.136 0.000 2.110 72 E HA 0.036 4.386 4.350 -0.000 0.000 0.300 72 E C 1.273 177.979 176.600 0.176 0.000 1.278 72 E CA 0.084 56.568 56.400 0.139 0.000 1.365 72 E CB 0.108 29.853 29.700 0.075 0.000 1.283 72 E HN 0.776 nan 8.360 nan 0.000 0.490 73 T N -2.129 112.544 114.554 0.198 0.000 2.746 73 T HA -0.136 4.213 4.350 -0.000 0.000 0.267 73 T C 1.954 176.867 174.700 0.354 0.000 1.039 73 T CA 1.109 63.350 62.100 0.236 0.000 1.142 73 T CB -0.198 68.803 68.868 0.221 0.000 0.866 73 T HN 0.339 nan 8.240 nan 0.000 0.444 74 G N 1.779 110.747 108.800 0.280 0.000 2.421 74 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.216 74 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.216 74 G C 1.717 176.750 174.900 0.220 0.000 1.171 74 G CA 0.759 46.007 45.100 0.247 0.000 0.775 74 G HN 0.535 nan 8.290 nan 0.000 0.543 75 K N -0.732 119.774 120.400 0.177 0.000 2.057 75 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 75 K C 2.175 178.842 176.600 0.112 0.000 1.049 75 K CA 1.272 57.633 56.287 0.123 0.000 0.931 75 K CB -0.391 32.166 32.500 0.094 0.000 0.714 75 K HN 0.413 nan 8.250 nan 0.000 0.440 76 Y N 0.281 120.581 120.300 -0.000 0.000 2.053 76 Y HA -0.317 4.233 4.550 -0.000 0.000 0.277 76 Y C 1.883 177.697 175.900 -0.143 0.000 1.159 76 Y CA 1.796 59.822 58.100 -0.124 0.000 1.125 76 Y CB -0.549 37.770 38.460 -0.235 0.000 0.969 76 Y HN 0.109 nan 8.280 nan 0.000 0.492 77 W N 0.702 122.029 121.300 0.044 0.000 2.358 77 W HA -0.155 4.505 4.660 -0.000 0.000 0.303 77 W C 2.409 178.872 176.519 -0.092 0.000 1.208 77 W CA 1.511 58.815 57.345 -0.068 0.000 1.274 77 W CB -0.729 28.762 29.460 0.051 0.000 1.138 77 W HN 0.209 nan 8.180 nan 0.000 0.515 78 D N 0.117 120.627 120.400 0.183 0.000 2.133 78 D HA -0.257 4.383 4.640 -0.000 0.000 0.192 78 D C 2.153 178.466 176.300 0.021 0.000 1.001 78 D CA 2.255 56.311 54.000 0.092 0.000 0.844 78 D CB -0.354 40.493 40.800 0.078 0.000 0.944 78 D HN 0.020 nan 8.370 nan 0.000 0.447 79 A N -0.386 122.408 122.820 -0.043 0.000 2.070 79 A HA -0.040 4.280 4.320 -0.000 0.000 0.220 79 A C 2.125 179.641 177.584 -0.115 0.000 1.159 79 A CA 0.803 52.788 52.037 -0.086 0.000 0.656 79 A CB -0.507 18.420 19.000 -0.123 0.000 0.800 79 A HN 0.412 nan 8.150 nan 0.000 0.453 80 L N -1.620 119.519 121.223 -0.140 0.000 2.592 80 L HA 0.238 4.578 4.340 -0.000 0.000 0.227 80 L C 1.486 178.371 176.870 0.025 0.000 1.127 80 L CA 0.494 55.278 54.840 -0.094 0.000 0.884 80 L CB -0.056 41.905 42.059 -0.164 0.000 1.065 80 L HN 0.543 nan 8.230 nan 0.000 0.457 81 G N 0.642 109.467 108.800 0.042 0.000 2.142 81 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.225 81 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.225 81 G C -0.117 174.832 174.900 0.082 0.000 1.015 81 G CA -0.225 44.908 45.100 0.054 0.000 0.716 81 G HN 0.450 nan 8.290 nan 0.000 0.508 82 E N -0.652 119.625 120.200 0.128 0.000 2.383 82 E HA 0.537 4.887 4.350 -0.000 0.000 0.275 82 E C -0.360 176.293 176.600 0.089 0.000 0.918 82 E CA -0.629 55.836 56.400 0.107 0.000 0.764 82 E CB 1.838 31.616 29.700 0.130 0.000 1.252 82 E HN 0.104 nan 8.360 nan 0.000 0.449 83 T N -0.250 114.301 114.554 -0.005 0.000 2.849 83 T HA 0.269 4.619 4.350 -0.000 0.000 0.284 83 T C -0.645 173.908 174.700 -0.245 0.000 1.004 83 T CA -0.226 61.846 62.100 -0.048 0.000 1.021 83 T CB 0.675 69.524 68.868 -0.030 0.000 1.013 83 T HN 0.529 nan 8.240 nan 0.000 0.527 84 C N 4.298 123.469 119.300 -0.215 0.000 2.563 84 C HA 0.578 5.037 4.460 -0.000 0.000 0.314 84 C C 1.306 176.088 174.990 -0.346 0.000 1.199 84 C CA -1.010 57.774 59.018 -0.390 0.000 1.564 84 C CB 0.053 27.788 27.740 -0.008 0.000 2.173 84 C HN 1.016 nan 8.230 nan 0.000 0.485 85 F N 3.039 122.498 119.950 -0.818 0.000 2.216 85 F HA 0.175 4.702 4.527 -0.000 0.000 0.300 85 F C 0.120 175.564 175.800 -0.593 0.000 1.085 85 F CA 1.077 58.645 58.000 -0.720 0.000 1.326 85 F CB -0.183 38.252 39.000 -0.940 0.000 1.027 85 F HN 0.678 nan 8.300 nan 0.000 0.497 86 Y N 1.377 121.604 120.300 -0.121 0.000 2.342 86 Y HA 0.330 4.879 4.550 -0.000 0.000 0.338 86 Y C -1.410 174.405 175.900 -0.140 0.000 0.965 86 Y CA -3.194 54.789 58.100 -0.196 0.000 1.159 86 Y CB 0.250 38.664 38.460 -0.076 0.000 1.157 86 Y HN -0.165 nan 8.280 nan 0.000 0.486 87 P HA -0.136 nan 4.420 nan 0.000 0.218 87 P C -0.742 176.648 177.300 0.149 0.000 1.149 87 P CA 1.623 64.729 63.100 0.010 0.000 0.817 87 P CB 0.259 31.948 31.700 -0.019 0.000 0.785 88 Y N -4.563 115.777 120.300 0.066 0.000 2.689 88 Y HA 0.652 5.202 4.550 -0.000 0.000 0.333 88 Y C -1.547 174.341 175.900 -0.019 0.000 1.208 88 Y CA -1.698 56.423 58.100 0.035 0.000 1.055 88 Y CB 0.628 39.096 38.460 0.013 0.000 1.304 88 Y HN -0.403 nan 8.280 nan 0.000 0.455 89 V N 1.649 121.635 119.914 0.120 0.000 2.531 89 V HA 0.408 4.528 4.120 -0.000 0.000 0.301 89 V C -0.960 175.215 176.094 0.136 0.000 1.034 89 V CA -0.815 61.421 62.300 -0.107 0.000 0.865 89 V CB 1.652 33.150 31.823 -0.541 0.000 0.995 89 V HN 0.803 nan 8.190 nan 0.000 0.424 90 E N 4.932 125.204 120.200 0.121 0.000 2.158 90 E HA 0.575 4.925 4.350 -0.000 0.000 0.271 90 E C -1.169 175.513 176.600 0.136 0.000 0.911 90 E CA -0.549 55.923 56.400 0.120 0.000 0.767 90 E CB 2.625 32.350 29.700 0.042 0.000 1.120 90 E HN 0.539 nan 8.360 nan 0.000 0.405 91 I N 3.145 123.845 120.570 0.216 0.000 2.339 91 I HA 0.232 4.402 4.170 -0.000 0.000 0.290 91 I C -0.531 175.775 176.117 0.315 0.000 0.994 91 I CA -0.894 60.569 61.300 0.272 0.000 1.191 91 I CB 1.369 39.566 38.000 0.328 0.000 1.343 91 I HN 0.169 nan 8.210 nan 0.000 0.458 92 V N 7.501 127.570 119.914 0.259 0.000 2.398 92 V HA 0.529 4.649 4.120 -0.000 0.000 0.286 92 V C -0.494 175.781 176.094 0.300 0.000 1.026 92 V CA -0.567 61.844 62.300 0.187 0.000 0.868 92 V CB 1.097 33.002 31.823 0.137 0.000 0.982 92 V HN 0.568 nan 8.190 nan 0.000 0.443 93 F N 1.042 121.088 119.950 0.159 0.000 2.601 93 F HA 0.762 5.289 4.527 -0.000 0.000 0.309 93 F C -0.284 175.602 175.800 0.144 0.000 1.089 93 F CA -0.915 57.164 58.000 0.133 0.000 0.940 93 F CB 1.360 40.423 39.000 0.105 0.000 1.273 93 F HN 0.242 nan 8.300 nan 0.000 0.450 94 T N 4.508 119.210 114.554 0.248 0.000 2.767 94 T HA 0.536 4.886 4.350 -0.000 0.000 0.288 94 T C -0.345 174.425 174.700 0.117 0.000 0.963 94 T CA -0.307 61.876 62.100 0.138 0.000 1.019 94 T CB 0.764 69.695 68.868 0.104 0.000 0.923 94 T HN 0.378 nan 8.240 nan 0.000 0.468 95 I N 4.097 124.684 120.570 0.028 0.000 2.339 95 I HA 0.285 4.455 4.170 -0.000 0.000 0.290 95 I C 1.477 177.544 176.117 -0.084 0.000 0.994 95 I CA -0.423 60.773 61.300 -0.173 0.000 1.191 95 I CB 1.040 38.771 38.000 -0.448 0.000 1.343 95 I HN 0.829 nan 8.210 nan 0.000 0.458 96 T N 1.893 116.442 114.554 -0.009 0.000 2.964 96 T HA 0.138 4.488 4.350 -0.000 0.000 0.250 96 T C 0.592 175.309 174.700 0.029 0.000 0.982 96 T CA 0.036 62.144 62.100 0.013 0.000 0.959 96 T CB 0.180 69.076 68.868 0.047 0.000 1.141 96 T HN 0.351 nan 8.240 nan 0.000 0.494 97 N N 1.829 120.592 118.700 0.105 0.000 2.621 97 N HA 0.238 4.977 4.740 -0.000 0.000 0.237 97 N C 0.614 176.227 175.510 0.172 0.000 0.997 97 N CA -0.040 53.089 53.050 0.130 0.000 0.918 97 N CB 1.376 39.961 38.487 0.162 0.000 1.122 97 N HN 0.211 nan 8.380 nan 0.000 0.510 98 T N 0.628 115.200 114.554 0.030 0.000 3.163 98 T HA -0.059 4.291 4.350 -0.000 0.000 0.260 98 T C 1.335 176.160 174.700 0.207 0.000 1.156 98 T CA 1.419 63.508 62.100 -0.018 0.000 1.072 98 T CB -0.049 68.716 68.868 -0.172 0.000 0.937 98 T HN 0.500 nan 8.240 nan 0.000 0.528 99 S N -0.373 115.434 115.700 0.179 0.000 2.558 99 S HA 0.223 4.693 4.470 -0.000 0.000 0.217 99 S C 0.724 175.428 174.600 0.174 0.000 0.975 99 S CA -0.433 57.863 58.200 0.161 0.000 0.912 99 S CB -0.052 63.208 63.200 0.100 0.000 0.776 99 S HN 0.632 nan 8.310 nan 0.000 0.526 100 Q N 0.461 120.393 119.800 0.220 0.000 2.195 100 Q HA 0.372 4.712 4.340 -0.000 0.000 0.250 100 Q C -0.545 175.559 176.000 0.173 0.000 0.988 100 Q CA -0.800 55.060 55.803 0.096 0.000 0.911 100 Q CB 0.809 29.465 28.738 -0.138 0.000 1.258 100 Q HN 0.428 nan 8.270 nan 0.000 0.475 101 H N 0.409 119.452 119.070 -0.046 0.000 2.487 101 H HA 0.242 4.797 4.556 -0.000 0.000 0.333 101 H C -1.427 173.820 175.328 -0.134 0.000 1.114 101 H CA -0.136 55.908 56.048 -0.006 0.000 1.310 101 H CB 0.491 30.239 29.762 -0.024 0.000 1.462 101 H HN 0.539 nan 8.280 nan 0.000 0.516 102 Y N 3.455 123.500 120.300 -0.424 0.000 2.350 102 Y HA 0.183 4.732 4.550 -0.000 0.000 0.338 102 Y C 0.119 175.833 175.900 -0.310 0.000 0.961 102 Y CA -0.688 57.279 58.100 -0.223 0.000 1.100 102 Y CB 1.185 39.575 38.460 -0.117 0.000 1.179 102 Y HN 0.594 nan 8.280 nan 0.000 0.454 103 H N 3.441 122.461 119.070 -0.083 0.000 2.481 103 H HA 0.615 5.171 4.556 -0.000 0.000 0.333 103 H C -1.604 173.615 175.328 -0.181 0.000 1.066 103 H CA -0.655 55.346 56.048 -0.079 0.000 1.209 103 H CB 1.572 31.367 29.762 0.056 0.000 1.445 103 H HN 0.542 nan 8.280 nan 0.000 0.488 104 V N 8.794 128.353 119.914 -0.592 0.000 2.383 104 V HA 0.201 4.321 4.120 -0.000 0.000 0.264 104 V C -2.334 173.483 176.094 -0.463 0.000 1.001 104 V CA -1.189 60.807 62.300 -0.506 0.000 0.828 104 V CB 0.898 32.410 31.823 -0.518 0.000 1.069 104 V HN 0.679 nan 8.190 nan 0.000 0.451 105 P HA 0.508 nan 4.420 nan 0.000 0.280 105 P C -1.088 175.945 177.300 -0.444 0.000 1.272 105 P CA -0.693 62.125 63.100 -0.471 0.000 0.819 105 P CB 2.436 33.867 31.700 -0.447 0.000 1.122 106 L N 1.145 122.085 121.223 -0.471 0.000 2.404 106 L HA 0.416 4.756 4.340 -0.000 0.000 0.272 106 L C -1.484 175.190 176.870 -0.327 0.000 0.980 106 L CA -0.666 53.851 54.840 -0.540 0.000 0.836 106 L CB 1.191 42.593 42.059 -1.094 0.000 1.238 106 L HN 0.048 nan 8.230 nan 0.000 0.408 107 L N 5.966 127.090 121.223 -0.165 0.000 2.265 107 L HA 0.604 4.944 4.340 -0.000 0.000 0.289 107 L C -0.738 176.135 176.870 0.005 0.000 1.033 107 L CA -0.102 54.696 54.840 -0.070 0.000 0.814 107 L CB 1.276 43.342 42.059 0.011 0.000 1.203 107 L HN 0.570 nan 8.230 nan 0.000 0.423 108 L N 3.446 124.685 121.223 0.026 0.000 2.386 108 L HA 0.858 5.198 4.340 -0.000 0.000 0.271 108 L C 0.036 177.100 176.870 0.323 0.000 0.993 108 L CA 0.140 55.074 54.840 0.155 0.000 0.819 108 L CB 2.079 44.176 42.059 0.063 0.000 1.294 108 L HN 0.683 nan 8.230 nan 0.000 0.414 109 S N 3.512 119.431 115.700 0.365 0.000 2.823 109 S HA 0.597 5.067 4.470 -0.000 0.000 0.316 109 S C 0.860 175.527 174.600 0.112 0.000 1.116 109 S CA -0.847 57.566 58.200 0.355 0.000 0.911 109 S CB 1.366 64.685 63.200 0.198 0.000 1.276 109 S HN 0.654 nan 8.310 nan 0.000 0.565 110 R N -0.686 119.503 120.500 -0.517 0.000 2.152 110 R HA 0.041 4.381 4.340 -0.000 0.000 0.232 110 R C 0.009 175.809 176.300 -0.834 0.000 1.117 110 R CA 1.472 56.956 56.100 -1.028 0.000 0.981 110 R CB -0.414 29.224 30.300 -1.104 0.000 0.870 110 R HN 0.670 nan 8.270 nan 0.000 0.451 111 F N -0.543 119.387 119.950 -0.033 0.000 2.815 111 F HA 0.193 4.720 4.527 -0.000 0.000 0.335 111 F C -0.110 175.810 175.800 0.199 0.000 1.179 111 F CA -0.486 57.507 58.000 -0.012 0.000 1.204 111 F CB 0.918 39.799 39.000 -0.197 0.000 1.050 111 F HN -0.175 nan 8.300 nan 0.000 0.510 112 S N -0.149 115.849 115.700 0.497 0.000 2.578 112 S HA 0.721 5.191 4.470 -0.000 0.000 0.272 112 S C -1.473 173.333 174.600 0.344 0.000 1.145 112 S CA -0.753 57.675 58.200 0.380 0.000 0.835 112 S CB 1.887 65.204 63.200 0.195 0.000 1.104 112 S HN 0.289 nan 8.310 nan 0.000 0.458 113 Y N -0.938 119.376 120.300 0.023 0.000 2.609 113 Y HA 0.865 5.415 4.550 -0.000 0.000 0.336 113 Y C -0.899 174.957 175.900 -0.074 0.000 1.129 113 Y CA -0.500 57.555 58.100 -0.075 0.000 1.040 113 Y CB 1.098 39.431 38.460 -0.211 0.000 1.310 113 Y HN 1.240 nan 8.280 nan 0.000 0.460 114 S N 0.879 116.637 115.700 0.097 0.000 2.588 114 S HA 0.857 5.327 4.470 -0.000 0.000 0.275 114 S C -1.137 173.505 174.600 0.070 0.000 1.130 114 S CA -0.526 57.700 58.200 0.044 0.000 0.855 114 S CB 2.082 65.310 63.200 0.047 0.000 1.116 114 S HN 1.132 nan 8.310 nan 0.000 0.472 115 T N 0.654 115.249 114.554 0.069 0.000 2.864 115 T HA 0.775 5.125 4.350 -0.000 0.000 0.299 115 T C -2.098 172.659 174.700 0.095 0.000 1.166 115 T CA -0.618 61.472 62.100 -0.017 0.000 1.007 115 T CB 1.189 70.019 68.868 -0.063 0.000 1.219 115 T HN 1.103 nan 8.240 nan 0.000 0.506 116 Y N -0.004 120.293 120.300 -0.006 0.000 2.638 116 Y HA 0.695 5.245 4.550 -0.000 0.000 0.335 116 Y C -0.673 175.235 175.900 0.013 0.000 1.155 116 Y CA -1.460 56.649 58.100 0.015 0.000 1.046 116 Y CB 1.013 39.489 38.460 0.027 0.000 1.303 116 Y HN 0.589 nan 8.280 nan 0.000 0.460 117 R N 1.856 122.463 120.500 0.177 0.000 2.216 117 R HA 0.583 4.923 4.340 -0.000 0.000 0.332 117 R C -0.355 176.093 176.300 0.246 0.000 1.056 117 R CA 0.229 56.396 56.100 0.112 0.000 0.901 117 R CB 0.347 30.725 30.300 0.130 0.000 1.039 117 R HN 1.098 nan 8.270 nan 0.000 0.456 118 G N 1.299 110.222 108.800 0.205 0.000 2.820 118 G HA2 0.403 4.363 3.960 -0.000 0.000 0.291 118 G HA3 0.403 4.363 3.960 -0.000 0.000 0.291 118 G C -1.144 173.865 174.900 0.182 0.000 1.323 118 G CA -0.425 44.858 45.100 0.305 0.000 1.055 118 G HN 0.571 nan 8.290 nan 0.000 0.520 119 S N 0.000 115.784 115.700 0.140 0.000 2.498 119 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 119 S CA 0.000 58.267 58.200 0.111 0.000 1.107 119 S CB 0.000 63.212 63.200 0.019 0.000 0.593 119 S HN 0.000 nan 8.310 nan 0.000 0.517